data_1GP # _chem_comp.id 1GP _chem_comp.name SN-GLYCEROL-1-PHOSPHATE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H9 O6 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 172.074 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1GP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2F6X _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1GP C3 C3 C 0 1 N N N 21.131 -28.462 -4.678 2.998 0.727 -0.321 C3 1GP 1 1GP O3 O3 O 0 1 N N N 19.754 -28.536 -2.716 2.157 -1.521 -0.034 O3 1GP 2 1GP C2 C2 C 0 1 N N S 19.662 -28.687 -4.128 1.931 -0.157 0.327 C2 1GP 3 1GP O2 O2 O 0 1 N Y N 21.315 -27.175 -5.345 4.280 0.400 0.221 O2 1GP 4 1GP C1 C1 C 0 1 N N N 19.165 -30.141 -4.538 0.546 0.277 -0.159 C1 1GP 5 1GP O1P O1P O 0 1 N N N 20.213 -31.145 -4.256 -0.457 -0.470 0.533 O1P 1GP 6 1GP O2P O2P O 0 1 N N N 18.726 -33.285 -4.645 -1.908 -0.100 -1.498 O2P 1GP 7 1GP O3P O3P O 0 1 N N N 20.626 -32.768 -6.077 -3.056 -0.858 0.619 O3P 1GP 8 1GP O4P O4P O 0 1 N N N 21.023 -33.601 -3.841 -2.098 1.579 0.378 O4P 1GP 9 1GP P P P 0 1 N N N 20.114 -32.739 -4.685 -1.880 0.035 -0.024 P 1GP 10 1GP H31 1H3 H 0 1 N N N 21.322 -29.246 -5.426 2.775 1.774 -0.118 H31 1GP 11 1GP H32 2H3 H 0 1 N N N 21.826 -28.509 -3.827 3.005 0.558 -1.397 H32 1GP 12 1GP HO3 HO3 H 0 1 N N N 19.775 -29.393 -2.306 2.102 -1.567 -0.999 HO3 1GP 13 1GP H2 H2 H 0 1 N N N 18.935 -27.974 -4.543 1.984 -0.055 1.411 H2 1GP 14 1GP HO2 HO2 H 0 1 N N N 21.355 -26.484 -4.695 4.922 0.978 -0.213 HO2 1GP 15 1GP H11 1H1 H 0 1 N N N 18.943 -30.151 -5.615 0.408 1.340 0.038 H11 1GP 16 1GP H12 2H1 H 0 1 N N N 18.263 -30.390 -3.960 0.463 0.091 -1.229 H12 1GP 17 1GP HO3P HO3P H 0 0 N N N 19.895 -32.774 -6.684 -3.889 -0.523 0.259 HO3P 1GP 18 1GP HO4P HO4P H 0 0 N N N 21.823 -33.782 -4.320 -2.072 1.622 1.343 HO4P 1GP 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1GP C3 C2 SING N N 1 1GP C3 O2 SING N N 2 1GP C3 H31 SING N N 3 1GP C3 H32 SING N N 4 1GP O3 C2 SING N N 5 1GP O3 HO3 SING N N 6 1GP C2 C1 SING N N 7 1GP C2 H2 SING N N 8 1GP O2 HO2 SING N N 9 1GP C1 O1P SING N N 10 1GP C1 H11 SING N N 11 1GP C1 H12 SING N N 12 1GP O1P P SING N N 13 1GP O2P P DOUB N N 14 1GP O3P P SING N N 15 1GP O3P HO3P SING N N 16 1GP O4P P SING N N 17 1GP O4P HO4P SING N N 18 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1GP SMILES ACDLabs 10.04 "O=P(O)(O)OCC(O)CO" 1GP SMILES_CANONICAL CACTVS 3.341 "OC[C@H](O)CO[P](O)(O)=O" 1GP SMILES CACTVS 3.341 "OC[CH](O)CO[P](O)(O)=O" 1GP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](COP(=O)(O)O)O)O" 1GP SMILES "OpenEye OEToolkits" 1.5.0 "C(C(COP(=O)(O)O)O)O" 1GP InChI InChI 1.03 "InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m0/s1" 1GP InChIKey InChI 1.03 AWUCVROLDVIAJX-VKHMYHEASA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1GP "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2,3-dihydroxypropyl dihydrogen phosphate" 1GP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2,3-dihydroxypropyl] dihydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1GP "Create component" 2005-12-27 RCSB 1GP "Modify leaving atom flag" 2011-01-20 EBI 1GP "Modify descriptor" 2011-06-04 RCSB #